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Compound Detail

CHEMBL4176038

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Cc1cc(/N=N/c2ccc3c(c2)CCC(=O)N3)c(N)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176038
Phase Preclinical
Structure Type MOL
InChI Key ANMQADUROYWADA-FMQUCBEESA-N
4
Targets
20
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
3.58
ALogP
5
HBA
3
HBD
100.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O2
MW 296.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.43

Activity Summary

IC50 20 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.57 6.9075 27.0 8
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.09 5.925 803.0 4
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 5.66 5.65 2193.0 4
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 5.56 5.53 2781.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 14700.0 ng.hr.mL-1 Rattus norvegicus
AUC 450.0 ng.hr.mL-1 Rattus norvegicus
CL 11.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 269.97 nM Rattus norvegicus
T1/2 1.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 27.0 nM 7.57 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 27.0 nM 7.57 Inhibition of BRD4 BD1 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 4 IC50 = 32.0 nM 7.5 Inhibition of BRD4 BD2 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 4 IC50 = 32.0 nM 7.5 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 4 IC50 = 490.0 nM 6.31 Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly... 29649741
Bromodomain-containing protein 4 IC50 = 510.0 nM 6.29 Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly... 29649741
Bromodomain-containing protein 4 IC50 = 530.0 nM 6.28 Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly... 29649741
Bromodomain-containing protein 4 IC50 = 580.0 nM 6.24 Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly... 29649741
Bromodomain-containing protein 2 IC50 = 803.0 nM 6.09 Inhibition of BRD2 BD1 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 2 IC50 = 803.0 nM 6.09 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 2 IC50 = 1736.0 nM 5.76 Inhibition of BRD2 BD2 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 2 IC50 = 1736.0 nM 5.76 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 2193.0 nM 5.66 Inhibition of BRD3 BD2 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 3 IC50 = 2193.0 nM 5.66 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain-containing protein 3 IC50 = 2275.0 nM 5.64 Inhibition of BRD3 BD1 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain-containing protein 3 IC50 = 2275.0 nM 5.64 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 2781.0 nM 5.56 Inhibition of BRDT BD2 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain testis-specific protein IC50 = 2781.0 nM 5.56 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -
Bromodomain testis-specific protein IC50 = 3183.0 nM 5.5 Inhibition of BRDT BD1 (unknown origin) after 1 hr by TR-FRET assay 29649741
Bromodomain testis-specific protein IC50 = 3183.0 nM 5.5 Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determi... -

Literature References

PubMed DOI Target Context # Activities
29649741 10.1016/j.ejmech.2018.04.006 Bromodomain-containing protein 4 10
29649741 10.1016/j.ejmech.2018.04.006 Rattus norvegicus 6
29649741 10.1016/j.ejmech.2018.04.006 Mus musculus 6
29649741 10.1016/j.ejmech.2018.04.006 Bromodomain-containing protein 2 2
29649741 10.1016/j.ejmech.2018.04.006 Bromodomain-containing protein 3 2
29649741 10.1016/j.ejmech.2018.04.006 Bromodomain testis-specific protein 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
29649741 10.1016/j.ejmech.2018.04.006 CREB-binding protein 1

Data from ChEMBL 36 via Core Engine